(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H29N3O8 — CID 58676849

IUPAC(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C25H29N3O8/c1-10(29)26-24(35)18-21(32)19(28(4)5)13-9-11-8-12-14(27(2)3)6-7-15(30)17(12)20(31)16(11)22(33)25(13,36)23(18)34/h6-7,11,13,19,30-31,34,36H,8-9H2,1-5H3,(H,26,29,35)/t11-,13-,19-,25-/m0/s1
InChIKeyOGRHEJKHMIXBBL-PMEOYTFPSA-N
MW499.52 g/mol
LogP0.21
Rot. Bonds3

About (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58676849) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58676849
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C25H29N3O8/c1-10(29)26-24(35)18-21(32)19(28(4)5)13-9-11-8-12-14(27(2)3)6-7-15(30)17(12)20(31)16(11)22(33)25(13,36)23(18)34/h6-7,11,13,19,30-31,34,36H,8-9H2,1-5H3,(H,26,29,35)/t11-,13-,19-,25-/m0/s1
InChIKeyOGRHEJKHMIXBBL-PMEOYTFPSA-N
XLogP0.21
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;oxalic acid
CID 137198510
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid
CID 137157222
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid
CID 175151376
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-(hydroxyamino)-N-(methoxyamino)hydroxylamine
CID 175236701
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;butane-2,3-dione;1-butoxybutane
CID 166732411
[(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate
CID 162506286
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4S,12aR)-4-(dimethylamino)-7-[2-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703422

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58676849) is (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.
What is the InChIKey of (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OGRHEJKHMIXBBL-PMEOYTFPSA-N. The full InChI is InChI=1S/C25H29N3O8/c1-10(29)26-24(35)18-21(32)19(28(4)5)13-9-11-8-12-14(27(2)3)6-7-15(30)17(12)20(31)16(11)22(33)25(13,36)23(18)34/h6-7,11,13,19,30-31,34,36H,8-9H2,1-5H3,(H,26,29,35)/t11-,13-,19-,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 0.21, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58676849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).